REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3klt_1_C DATA FIRST_RESID 263 DATA SEQUENCE PDLTAALRDV RQQYESVAAK NLQEAEEWYK SKFADLSEAA NRNNDALRQA DATA SEQUENCE KQESTEYRRQ VQSLTCEVDA L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 263 P HA 0.000 nan 4.420 nan 0.000 0.000 263 P C 0.000 177.301 177.300 0.001 0.000 0.000 263 P CA 0.000 63.101 63.100 0.002 0.000 0.000 263 P CB 0.000 31.701 31.700 0.002 0.000 0.000 264 D N 1.523 121.923 120.400 0.001 0.000 2.472 264 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 264 D C 1.174 177.474 176.300 0.000 0.000 1.141 264 D CA -0.168 53.833 54.000 0.000 0.000 0.875 264 D CB 1.551 42.351 40.800 0.001 0.000 1.192 264 D HN 0.261 nan 8.370 nan 0.000 0.450 265 L N 3.623 124.845 121.223 -0.001 0.000 2.083 265 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 265 L C 2.443 179.312 176.870 -0.002 0.000 1.083 265 L CA 2.059 56.897 54.840 -0.002 0.000 0.752 265 L CB -1.060 40.997 42.059 -0.003 0.000 0.899 265 L HN 0.600 nan 8.230 nan 0.000 0.433 266 T N -3.379 111.174 114.554 -0.002 0.000 2.867 266 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 266 T C 1.820 176.520 174.700 0.001 0.000 1.057 266 T CA 0.906 63.006 62.100 -0.002 0.000 1.136 266 T CB -0.715 68.152 68.868 -0.001 0.000 0.874 266 T HN 0.354 nan 8.240 nan 0.000 0.466 267 A N 1.172 123.993 122.820 0.002 0.000 2.021 267 A HA 0.632 4.952 4.320 -0.000 0.000 0.216 267 A C 2.656 180.243 177.584 0.005 0.000 1.163 267 A CA 1.089 53.129 52.037 0.003 0.000 0.676 267 A CB -0.950 18.052 19.000 0.003 0.000 0.818 267 A HN 0.670 nan 8.150 nan 0.000 0.453 268 A N -0.237 122.585 122.820 0.003 0.000 1.930 268 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 268 A C 2.079 179.665 177.584 0.004 0.000 1.176 268 A CA 1.048 53.087 52.037 0.004 0.000 0.632 268 A CB -0.447 18.554 19.000 0.002 0.000 0.819 268 A HN 0.421 nan 8.150 nan 0.000 0.445 269 L N -0.071 121.152 121.223 0.000 0.000 2.027 269 L HA -0.209 4.130 4.340 -0.000 0.000 0.206 269 L C 2.868 179.739 176.870 0.002 0.000 1.074 269 L CA 1.838 56.676 54.840 -0.004 0.000 0.745 269 L CB -0.507 41.547 42.059 -0.008 0.000 0.898 269 L HN 0.560 nan 8.230 nan 0.000 0.433 270 R N -0.478 120.025 120.500 0.005 0.000 2.096 270 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 270 R C 1.876 178.187 176.300 0.019 0.000 1.127 270 R CA 1.634 57.741 56.100 0.011 0.000 0.968 270 R CB -0.764 29.542 30.300 0.009 0.000 0.861 270 R HN 0.255 nan 8.270 nan 0.000 0.440 271 D N 0.879 121.289 120.400 0.016 0.000 2.123 271 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 271 D C 1.944 178.262 176.300 0.030 0.000 0.992 271 D CA 1.347 55.359 54.000 0.020 0.000 0.833 271 D CB 0.172 40.981 40.800 0.015 0.000 0.954 271 D HN 0.168 nan 8.370 nan 0.000 0.455 272 V N 0.841 120.772 119.914 0.029 0.000 2.515 272 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 272 V C 2.680 178.819 176.094 0.075 0.000 1.058 272 V CA 1.330 63.656 62.300 0.044 0.000 1.064 272 V CB -0.465 31.372 31.823 0.023 0.000 0.675 272 V HN 0.158 nan 8.190 nan 0.000 0.461 273 R N -0.356 120.178 120.500 0.057 0.000 2.092 273 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 273 R C 2.376 178.746 176.300 0.116 0.000 1.119 273 R CA 1.466 57.616 56.100 0.083 0.000 0.970 273 R CB -0.021 30.304 30.300 0.042 0.000 0.864 273 R HN 0.490 nan 8.270 nan 0.000 0.440 274 Q N 0.059 119.903 119.800 0.073 0.000 2.079 274 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 274 Q C 2.089 178.124 176.000 0.058 0.000 0.974 274 Q CA 1.609 57.447 55.803 0.057 0.000 0.840 274 Q CB 0.081 28.840 28.738 0.035 0.000 0.898 274 Q HN 0.401 nan 8.270 nan 0.000 0.430 275 Q N -0.954 118.885 119.800 0.065 0.000 2.050 275 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 275 Q C 1.872 177.912 176.000 0.067 0.000 0.980 275 Q CA 1.619 57.455 55.803 0.055 0.000 0.840 275 Q CB -0.334 28.437 28.738 0.056 0.000 0.898 275 Q HN 0.460 nan 8.270 nan 0.000 0.424 276 Y N 1.919 122.219 120.300 0.001 0.000 2.097 276 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 276 Y C 1.947 177.848 175.900 0.002 0.000 1.152 276 Y CA 1.845 59.946 58.100 0.001 0.000 1.136 276 Y CB -0.076 38.384 38.460 0.000 0.000 0.975 276 Y HN 0.078 nan 8.280 nan 0.000 0.498 277 E N -0.478 119.750 120.200 0.046 0.000 2.118 277 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 277 E C 2.301 178.829 176.600 -0.120 0.000 0.992 277 E CA 1.461 57.833 56.400 -0.047 0.000 0.804 277 E CB -0.166 29.578 29.700 0.074 0.000 0.741 277 E HN 0.439 nan 8.360 nan 0.000 0.458 278 S N 0.076 115.730 115.700 -0.077 0.000 2.348 278 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 278 S C 2.213 176.752 174.600 -0.102 0.000 1.033 278 S CA 0.667 58.827 58.200 -0.067 0.000 0.974 278 S CB -0.053 63.129 63.200 -0.030 0.000 0.868 278 S HN 0.047 nan 8.310 nan 0.000 0.459 279 V N 2.414 122.255 119.914 -0.120 0.000 2.287 279 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 279 V C 2.665 178.649 176.094 -0.185 0.000 1.053 279 V CA 1.811 64.037 62.300 -0.124 0.000 1.027 279 V CB -1.245 30.520 31.823 -0.096 0.000 0.646 279 V HN 0.537 nan 8.190 nan 0.000 0.447 280 A N -0.120 122.487 122.820 -0.355 0.000 1.978 280 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 280 A C 2.375 179.838 177.584 -0.201 0.000 1.170 280 A CA 2.165 53.974 52.037 -0.381 0.000 0.636 280 A CB -0.680 17.859 19.000 -0.769 0.000 0.810 280 A HN 0.606 nan 8.150 nan 0.000 0.448 281 A N -0.562 122.160 122.820 -0.163 0.000 1.968 281 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 281 A C 2.116 179.667 177.584 -0.055 0.000 1.169 281 A CA 1.765 53.751 52.037 -0.086 0.000 0.638 281 A CB -0.335 18.626 19.000 -0.065 0.000 0.812 281 A HN 0.545 nan 8.150 nan 0.000 0.446 282 K N -0.062 120.302 120.400 -0.060 0.000 2.062 282 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 282 K C 1.746 178.331 176.600 -0.025 0.000 1.051 282 K CA 1.384 57.650 56.287 -0.034 0.000 0.941 282 K CB -0.287 32.193 32.500 -0.034 0.000 0.719 282 K HN 0.632 nan 8.250 nan 0.000 0.440 283 N N 0.433 119.108 118.700 -0.043 0.000 2.069 283 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 283 N C 1.771 177.281 175.510 0.001 0.000 1.031 283 N CA 1.012 54.045 53.050 -0.029 0.000 0.852 283 N CB -0.077 38.382 38.487 -0.047 0.000 1.018 283 N HN 0.003 nan 8.380 nan 0.000 0.423 284 L N 1.542 122.762 121.223 -0.006 0.000 1.989 284 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 284 L C 2.564 179.463 176.870 0.048 0.000 1.071 284 L CA 1.638 56.491 54.840 0.021 0.000 0.749 284 L CB -0.730 41.330 42.059 0.002 0.000 0.890 284 L HN 0.216 nan 8.230 nan 0.000 0.431 285 Q N -0.342 119.478 119.800 0.033 0.000 2.045 285 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 285 Q C 2.214 178.259 176.000 0.074 0.000 0.991 285 Q CA 1.993 57.824 55.803 0.046 0.000 0.851 285 Q CB -0.280 28.474 28.738 0.027 0.000 0.911 285 Q HN 0.629 nan 8.270 nan 0.000 0.418 286 E N 0.233 120.471 120.200 0.065 0.000 2.051 286 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 286 E C 1.944 178.633 176.600 0.148 0.000 0.991 286 E CA 0.981 57.433 56.400 0.086 0.000 0.799 286 E CB -0.132 29.596 29.700 0.045 0.000 0.748 286 E HN 0.340 nan 8.360 nan 0.000 0.449 287 A N 1.498 124.404 122.820 0.143 0.000 1.902 287 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 287 A C 2.085 179.921 177.584 0.421 0.000 1.181 287 A CA 1.683 53.873 52.037 0.253 0.000 0.623 287 A CB -0.490 18.644 19.000 0.223 0.000 0.818 287 A HN 0.275 nan 8.150 nan 0.000 0.443 288 E N -0.080 120.286 120.200 0.276 0.000 2.077 288 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 288 E C 1.884 178.641 176.600 0.262 0.000 0.989 288 E CA 1.459 58.013 56.400 0.256 0.000 0.800 288 E CB -0.146 29.637 29.700 0.138 0.000 0.746 288 E HN 0.763 nan 8.360 nan 0.000 0.452 289 E N -0.406 119.918 120.200 0.207 0.000 2.106 289 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 289 E C 1.638 178.348 176.600 0.184 0.000 0.984 289 E CA 0.950 57.446 56.400 0.161 0.000 0.806 289 E CB -0.253 29.517 29.700 0.117 0.000 0.750 289 E HN 0.421 nan 8.360 nan 0.000 0.458 290 W N 0.655 121.978 121.300 0.038 0.000 2.354 290 W HA -0.232 4.427 4.660 -0.000 0.000 0.315 290 W C 1.687 178.166 176.519 -0.067 0.000 1.206 290 W CA 1.540 58.845 57.345 -0.066 0.000 1.290 290 W CB -0.380 28.969 29.460 -0.185 0.000 1.152 290 W HN 0.037 nan 8.180 nan 0.000 0.489 291 Y N 0.797 121.352 120.300 0.426 0.000 2.352 291 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 291 Y C 2.372 178.452 175.900 0.301 0.000 1.136 291 Y CA 1.971 60.279 58.100 0.346 0.000 1.227 291 Y CB -0.728 38.039 38.460 0.511 0.000 0.991 291 Y HN -0.069 nan 8.280 nan 0.000 0.545 292 K N -0.301 120.299 120.400 0.332 0.000 2.032 292 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 292 K C 2.257 178.914 176.600 0.095 0.000 1.048 292 K CA 1.786 58.197 56.287 0.207 0.000 0.927 292 K CB -0.297 32.276 32.500 0.122 0.000 0.712 292 K HN 0.141 nan 8.250 nan 0.000 0.441 293 S N 0.971 116.645 115.700 -0.044 0.000 2.368 293 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 293 S C 1.712 176.182 174.600 -0.216 0.000 1.030 293 S CA 1.162 59.272 58.200 -0.149 0.000 0.999 293 S CB -0.066 62.987 63.200 -0.245 0.000 0.844 293 S HN 0.189 nan 8.310 nan 0.000 0.459 294 K N 1.162 121.338 120.400 -0.373 0.000 2.025 294 K HA 0.088 4.408 4.320 -0.000 0.000 0.207 294 K C 1.673 178.132 176.600 -0.236 0.000 1.049 294 K CA 1.056 57.081 56.287 -0.437 0.000 0.933 294 K CB -0.974 31.081 32.500 -0.742 0.000 0.714 294 K HN 0.358 nan 8.250 nan 0.000 0.438 295 F N 1.571 121.474 119.950 -0.078 0.000 2.202 295 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 295 F C 2.383 178.160 175.800 -0.038 0.000 1.082 295 F CA 1.217 59.205 58.000 -0.021 0.000 1.313 295 F CB -0.641 38.372 39.000 0.022 0.000 1.024 295 F HN 0.040 nan 8.300 nan 0.000 0.495 296 A N 0.075 122.960 122.820 0.109 0.000 1.855 296 A HA -0.179 4.140 4.320 -0.000 0.000 0.215 296 A C 1.995 179.577 177.584 -0.003 0.000 1.191 296 A CA 1.935 53.996 52.037 0.040 0.000 0.613 296 A CB -0.899 18.105 19.000 0.007 0.000 0.829 296 A HN 0.263 nan 8.150 nan 0.000 0.442 297 D N 0.352 120.720 120.400 -0.053 0.000 2.106 297 D HA -0.179 4.460 4.640 -0.000 0.000 0.191 297 D C 1.915 178.188 176.300 -0.044 0.000 0.997 297 D CA 1.455 55.415 54.000 -0.067 0.000 0.834 297 D CB -0.546 40.185 40.800 -0.115 0.000 0.956 297 D HN 0.448 nan 8.370 nan 0.000 0.448 298 L N 0.534 121.729 121.223 -0.047 0.000 2.046 298 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 298 L C 2.532 179.409 176.870 0.011 0.000 1.077 298 L CA 1.050 55.875 54.840 -0.025 0.000 0.747 298 L CB -0.449 41.588 42.059 -0.036 0.000 0.896 298 L HN -0.041 nan 8.230 nan 0.000 0.432 299 S N -0.274 115.448 115.700 0.037 0.000 2.370 299 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 299 S C 1.838 176.449 174.600 0.018 0.000 1.033 299 S CA 1.530 59.755 58.200 0.042 0.000 1.011 299 S CB -0.249 62.985 63.200 0.056 0.000 0.852 299 S HN 0.480 nan 8.310 nan 0.000 0.457 300 E N 1.366 121.570 120.200 0.007 0.000 2.051 300 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 300 E C 2.377 178.975 176.600 -0.003 0.000 0.991 300 E CA 1.064 57.463 56.400 -0.001 0.000 0.799 300 E CB -0.284 29.410 29.700 -0.009 0.000 0.748 300 E HN 0.518 nan 8.360 nan 0.000 0.449 301 A N 1.498 124.313 122.820 -0.007 0.000 1.933 301 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 301 A C 2.377 179.960 177.584 -0.001 0.000 1.175 301 A CA 1.593 53.626 52.037 -0.008 0.000 0.628 301 A CB -0.599 18.392 19.000 -0.014 0.000 0.814 301 A HN 0.289 nan 8.150 nan 0.000 0.444 302 A N 0.562 123.385 122.820 0.004 0.000 1.858 302 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 302 A C 1.933 179.522 177.584 0.007 0.000 1.190 302 A CA 1.713 53.755 52.037 0.009 0.000 0.617 302 A CB -0.659 18.352 19.000 0.018 0.000 0.827 302 A HN 0.545 nan 8.150 nan 0.000 0.443 303 N N -0.413 118.291 118.700 0.007 0.000 2.149 303 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 303 N C 1.839 177.349 175.510 0.001 0.000 1.019 303 N CA 1.444 54.496 53.050 0.004 0.000 0.857 303 N CB -0.424 38.065 38.487 0.003 0.000 0.997 303 N HN 0.529 nan 8.380 nan 0.000 0.426 304 R N 0.850 121.350 120.500 -0.000 0.000 2.083 304 R HA -0.030 4.309 4.340 -0.000 0.000 0.237 304 R C 1.628 177.928 176.300 -0.001 0.000 1.137 304 R CA 1.430 57.528 56.100 -0.002 0.000 0.951 304 R CB -0.060 30.237 30.300 -0.004 0.000 0.851 304 R HN 0.212 nan 8.270 nan 0.000 0.434 305 N N 0.221 118.921 118.700 -0.000 0.000 2.166 305 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 305 N C 1.188 176.699 175.510 0.002 0.000 1.019 305 N CA 1.601 54.651 53.050 0.001 0.000 0.856 305 N CB -0.406 38.082 38.487 0.002 0.000 0.993 305 N HN 0.333 nan 8.380 nan 0.000 0.426 306 N N 0.265 118.966 118.700 0.002 0.000 2.104 306 N HA -0.120 4.619 4.740 -0.000 0.000 0.190 306 N C 0.786 176.296 175.510 -0.000 0.000 1.024 306 N CA 1.151 54.202 53.050 0.002 0.000 0.853 306 N CB -0.018 38.471 38.487 0.003 0.000 1.008 306 N HN 0.234 nan 8.380 nan 0.000 0.424 307 D N 0.795 121.194 120.400 -0.002 0.000 2.097 307 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 307 D C 1.977 178.275 176.300 -0.004 0.000 0.989 307 D CA 1.034 55.031 54.000 -0.004 0.000 0.827 307 D CB -0.503 40.295 40.800 -0.004 0.000 0.966 307 D HN 0.277 nan 8.370 nan 0.000 0.456 308 A N 1.040 123.859 122.820 -0.002 0.000 1.865 308 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 308 A C 2.185 179.768 177.584 -0.001 0.000 1.191 308 A CA 1.294 53.330 52.037 -0.001 0.000 0.623 308 A CB -0.889 18.112 19.000 0.001 0.000 0.826 308 A HN 0.244 nan 8.150 nan 0.000 0.444 309 L N -0.298 120.926 121.223 0.000 0.000 2.083 309 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 309 L C 2.399 179.267 176.870 -0.002 0.000 1.083 309 L CA 2.463 57.304 54.840 0.001 0.000 0.752 309 L CB -0.682 41.378 42.059 0.003 0.000 0.899 309 L HN 0.478 nan 8.230 nan 0.000 0.433 310 R N 0.100 120.597 120.500 -0.004 0.000 2.073 310 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 310 R C 2.310 178.602 176.300 -0.014 0.000 1.134 310 R CA 2.195 58.290 56.100 -0.008 0.000 0.952 310 R CB -0.617 29.678 30.300 -0.008 0.000 0.850 310 R HN 0.738 nan 8.270 nan 0.000 0.433 311 Q N -0.839 118.952 119.800 -0.014 0.000 2.123 311 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 311 Q C 1.988 177.973 176.000 -0.024 0.000 0.966 311 Q CA 1.318 57.108 55.803 -0.022 0.000 0.845 311 Q CB -0.364 28.363 28.738 -0.019 0.000 0.907 311 Q HN 0.320 nan 8.270 nan 0.000 0.439 312 A N 1.917 124.731 122.820 -0.011 0.000 1.933 312 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 312 A C 2.024 179.604 177.584 -0.006 0.000 1.175 312 A CA 1.692 53.727 52.037 -0.003 0.000 0.628 312 A CB -0.358 18.647 19.000 0.008 0.000 0.814 312 A HN 0.363 nan 8.150 nan 0.000 0.444 313 K N -0.814 119.581 120.400 -0.009 0.000 2.148 313 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 313 K C 2.306 178.890 176.600 -0.028 0.000 1.050 313 K CA 1.062 57.343 56.287 -0.009 0.000 0.942 313 K CB -0.096 32.401 32.500 -0.006 0.000 0.724 313 K HN 0.401 nan 8.250 nan 0.000 0.446 314 Q N 1.188 120.963 119.800 -0.043 0.000 2.020 314 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 314 Q C 1.892 177.817 176.000 -0.125 0.000 0.982 314 Q CA 1.622 57.384 55.803 -0.069 0.000 0.838 314 Q CB -0.121 28.578 28.738 -0.065 0.000 0.899 314 Q HN 0.440 nan 8.270 nan 0.000 0.423 315 E N 0.297 120.407 120.200 -0.150 0.000 2.049 315 E HA -0.197 4.152 4.350 -0.000 0.000 0.198 315 E C 2.082 178.499 176.600 -0.304 0.000 1.007 315 E CA 1.438 57.653 56.400 -0.308 0.000 0.809 315 E CB -0.246 29.350 29.700 -0.174 0.000 0.749 315 E HN 0.176 nan 8.360 nan 0.000 0.450 316 S N -0.004 115.665 115.700 -0.053 0.000 2.351 316 S HA -0.226 4.243 4.470 -0.000 0.000 0.220 316 S C 2.245 176.866 174.600 0.034 0.000 1.035 316 S CA 2.063 60.303 58.200 0.066 0.000 1.031 316 S CB -0.492 62.743 63.200 0.059 0.000 0.928 316 S HN 0.337 nan 8.310 nan 0.000 0.433 317 T N -0.052 114.493 114.554 -0.014 0.000 2.915 317 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 317 T C 1.688 176.369 174.700 -0.030 0.000 1.071 317 T CA 1.795 63.888 62.100 -0.010 0.000 1.132 317 T CB -0.423 68.434 68.868 -0.017 0.000 0.878 317 T HN 0.531 nan 8.240 nan 0.000 0.479 318 E N -0.472 119.666 120.200 -0.105 0.000 2.072 318 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 318 E C 1.584 178.137 176.600 -0.079 0.000 0.982 318 E CA 1.179 57.494 56.400 -0.142 0.000 0.803 318 E CB -0.353 29.187 29.700 -0.266 0.000 0.755 318 E HN 0.619 nan 8.360 nan 0.000 0.453 319 Y N 0.306 120.606 120.300 0.000 0.000 2.242 319 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 319 Y C 2.405 178.305 175.900 0.000 0.000 1.137 319 Y CA 1.268 59.368 58.100 0.000 0.000 1.181 319 Y CB -0.505 37.955 38.460 0.000 0.000 0.989 319 Y HN 0.028 nan 8.280 nan 0.000 0.527 320 R N 0.183 120.772 120.500 0.150 0.000 2.096 320 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 320 R C 2.259 178.593 176.300 0.058 0.000 1.127 320 R CA 1.075 57.225 56.100 0.084 0.000 0.968 320 R CB 0.078 30.411 30.300 0.056 0.000 0.861 320 R HN 0.068 nan 8.270 nan 0.000 0.440 321 R N 0.600 121.126 120.500 0.045 0.000 2.081 321 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 321 R C 2.217 178.540 176.300 0.039 0.000 1.131 321 R CA 1.551 57.668 56.100 0.029 0.000 0.960 321 R CB -0.564 29.742 30.300 0.010 0.000 0.856 321 R HN 0.508 nan 8.270 nan 0.000 0.436 322 Q N 0.090 119.927 119.800 0.063 0.000 2.124 322 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 322 Q C 2.202 178.235 176.000 0.055 0.000 0.977 322 Q CA 1.290 57.134 55.803 0.069 0.000 0.850 322 Q CB -0.112 28.696 28.738 0.117 0.000 0.901 322 Q HN 0.085 nan 8.270 nan 0.000 0.429 323 V N 1.179 121.129 119.914 0.060 0.000 2.255 323 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 323 V C 1.870 177.979 176.094 0.026 0.000 1.051 323 V CA 1.959 64.282 62.300 0.038 0.000 1.018 323 V CB -0.397 31.449 31.823 0.037 0.000 0.641 323 V HN 0.401 nan 8.190 nan 0.000 0.445 324 Q N -1.002 118.814 119.800 0.026 0.000 2.444 324 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 324 Q C 2.230 178.240 176.000 0.016 0.000 0.948 324 Q CA 0.812 56.626 55.803 0.018 0.000 0.946 324 Q CB 0.134 28.882 28.738 0.016 0.000 1.027 324 Q HN 0.616 nan 8.270 nan 0.000 0.513 325 S N 0.245 115.957 115.700 0.020 0.000 2.387 325 S HA 0.016 4.486 4.470 -0.000 0.000 0.221 325 S C 1.759 176.368 174.600 0.015 0.000 1.041 325 S CA 0.320 58.530 58.200 0.017 0.000 0.959 325 S CB 0.070 63.282 63.200 0.020 0.000 0.843 325 S HN 0.327 nan 8.310 nan 0.000 0.488 326 L N 1.086 122.319 121.223 0.017 0.000 2.056 326 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 326 L C 2.795 179.671 176.870 0.010 0.000 1.078 326 L CA 1.574 56.422 54.840 0.013 0.000 0.749 326 L CB -1.198 40.869 42.059 0.013 0.000 0.901 326 L HN 0.312 nan 8.230 nan 0.000 0.433 327 T N -1.113 113.447 114.554 0.010 0.000 2.759 327 T HA -0.259 4.090 4.350 -0.000 0.000 0.269 327 T C 1.934 176.638 174.700 0.007 0.000 1.042 327 T CA 1.552 63.657 62.100 0.008 0.000 1.140 327 T CB -0.540 68.333 68.868 0.008 0.000 0.864 327 T HN 0.484 nan 8.240 nan 0.000 0.455 328 C N 1.799 121.103 119.300 0.008 0.000 2.430 328 C HA 0.034 4.493 4.460 -0.000 0.000 0.288 328 C C 2.419 177.412 174.990 0.006 0.000 1.448 328 C CA 0.688 59.710 59.018 0.007 0.000 1.784 328 C CB -1.080 26.664 27.740 0.007 0.000 1.776 328 C HN 0.484 nan 8.230 nan 0.000 0.547 329 E N -0.347 119.857 120.200 0.006 0.000 2.465 329 E HA 0.033 4.383 4.350 -0.000 0.000 0.209 329 E C 1.851 178.454 176.600 0.004 0.000 0.951 329 E CA 0.478 56.881 56.400 0.005 0.000 0.997 329 E CB 0.312 30.016 29.700 0.006 0.000 1.025 329 E HN 0.496 nan 8.360 nan 0.000 0.500 330 V N 1.878 121.795 119.914 0.004 0.000 2.667 330 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 330 V C 1.733 177.829 176.094 0.003 0.000 1.065 330 V CA 1.699 64.001 62.300 0.003 0.000 1.083 330 V CB -0.340 31.485 31.823 0.003 0.000 0.692 330 V HN 0.120 nan 8.190 nan 0.000 0.468 331 D N 1.451 121.853 120.400 0.003 0.000 2.084 331 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 331 D C 2.185 178.486 176.300 0.002 0.000 0.985 331 D CA 1.756 55.758 54.000 0.003 0.000 0.826 331 D CB -0.378 40.423 40.800 0.003 0.000 0.978 331 D HN 0.440 nan 8.370 nan 0.000 0.456 332 A N 0.235 123.057 122.820 0.003 0.000 2.216 332 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 332 A C 1.136 178.722 177.584 0.002 0.000 1.160 332 A CA 0.168 52.207 52.037 0.002 0.000 0.725 332 A CB -0.344 18.657 19.000 0.002 0.000 0.784 332 A HN 0.137 nan 8.150 nan 0.000 0.472 333 L N 0.000 121.224 121.223 0.002 0.000 0.000 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 333 L CA 0.000 54.841 54.840 0.002 0.000 0.000 333 L CB 0.000 42.060 42.059 0.002 0.000 0.000 333 L HN 0.000 nan 8.230 nan 0.000 0.000